5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C26H27F3N2O6 — CID 3402249

About 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3402249) has the molecular formula C26H27F3N2O6 and a molecular weight of 520.50 g/mol. Its IUPAC name is 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3402249
• Molecular Formula: C26H27F3N2O6
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.18
• IUPAC Name: 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCN1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(C(=O)O)(C(C)O)C2C1=O
• InChI: InChI=1S/C26H27F3N2O6/c1-3-4-11-31-22(33)19-20(23(31)34)25(14(2)32,24(35)36)30-21(19)15-7-5-9-17(12-15)37-18-10-6-8-16(13-18)26(27,28)29/h5-10,12-14,19-21,30,32H,3-4,11H2,1-2H3,(H,35,36)
• InChIKey: DGHNMVCMOMDCIX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3402249) is 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(C(=O)O)(C(C)O)C2C1=O.

What is the InChIKey of 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is DGHNMVCMOMDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O6/c1-3-4-11-31-22(33)19-20(23(31)34)25(14(2)32,24(35)36)30-21(19)15-7-5-9-17(12-15)37-18-10-6-8-16(13-18)26(27,28)29/h5-10,12-14,19-21,30,32H,3-4,11H2,1-2H3,(H,35,36).

What are the key properties of 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 520.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3402249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).